3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide

C18H12N4O6S — CID 126211479

IUPAC3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide
SMILESO=C(Cn1ccs/c1=N/C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H12N4O6S/c23-16(12-4-2-1-3-5-12)11-20-6-7-29-18(20)19-17(24)13-8-14(21(25)26)10-15(9-13)22(27)28/h1-10H,11H2/b19-18+
InChIKeyAYLPRKVTAZMXOY-VHEBQXMUSA-N
MW412.38 g/mol
LogP2.99
Rot. Bonds6

About 3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide

3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide (PubChem CID 126211479) has the molecular formula C18H12N4O6S and a molecular weight of 412.38 g/mol. Its IUPAC name is 3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide
PubChem CID126211479
Molecular FormulaC18H12N4O6S
Molecular Weight412.38 g/mol
Exact Mass412.05
IUPAC Name3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide
SMILESO=C(Cn1ccs/c1=N/C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H12N4O6S/c23-16(12-4-2-1-3-5-12)11-20-6-7-29-18(20)19-17(24)13-8-14(21(25)26)10-15(9-13)22(27)28/h1-10H,11H2/b19-18+
InChIKeyAYLPRKVTAZMXOY-VHEBQXMUSA-N
XLogP2.99
TPSA137.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide
CID 27676586
2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
CID 2828882
N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide
CID 24660448
3-chloro-N-[3-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-ylidene]benzamide
CID 51067241
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate
CID 139743734
4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide
CID 38163157
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152719
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 4058561
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5169117
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide
CID 7434085

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide?
The IUPAC name of 3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide (CID 126211479) is 3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide?
The canonical SMILES for 3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide is O=C(Cn1ccs/c1=N/C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide?
The InChIKey is AYLPRKVTAZMXOY-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H12N4O6S/c23-16(12-4-2-1-3-5-12)11-20-6-7-29-18(20)19-17(24)13-8-14(21(25)26)10-15(9-13)22(27)28/h1-10H,11H2/b19-18+.
What are the key properties of 3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide?
3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide has a molecular weight of 412.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide is sourced from PubChem (CID 126211479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).